1-(dimethoxyphosphorylmethyl)-4-pyrimidin-4-ylpyridazin-1-ium

C11H14N4O3P+ — CID 149473433

IUPAC1-(dimethoxyphosphorylmethyl)-4-pyrimidin-4-ylpyridazin-1-ium
SMILESCOP(=O)(C[n+]1ccc(-c2ccncn2)cn1)OC
InChIInChI=1S/C11H14N4O3P/c1-17-19(16,18-2)9-15-6-4-10(7-14-15)11-3-5-12-8-13-11/h3-8H,9H2,1-2H3/q+1
InChIKeyZBUSDOWBPQLNPV-UHFFFAOYSA-N
MW281.23 g/mol
LogP1.27
Rot. Bonds5

About 1-(dimethoxyphosphorylmethyl)-4-pyrimidin-4-ylpyridazin-1-ium

1-(dimethoxyphosphorylmethyl)-4-pyrimidin-4-ylpyridazin-1-ium (PubChem CID 149473433) has the molecular formula C11H14N4O3P+ and a molecular weight of 281.23 g/mol. Its IUPAC name is 1-(dimethoxyphosphorylmethyl)-4-pyrimidin-4-ylpyridazin-1-ium.

Molecular Properties

Compound Name1-(dimethoxyphosphorylmethyl)-4-pyrimidin-4-ylpyridazin-1-ium
PubChem CID149473433
Molecular FormulaC11H14N4O3P+
Molecular Weight281.23 g/mol
Exact Mass281.08
IUPAC Name1-(dimethoxyphosphorylmethyl)-4-pyrimidin-4-ylpyridazin-1-ium
SMILESCOP(=O)(C[n+]1ccc(-c2ccncn2)cn1)OC
InChIInChI=1S/C11H14N4O3P/c1-17-19(16,18-2)9-15-6-4-10(7-14-15)11-3-5-12-8-13-11/h3-8H,9H2,1-2H3/q+1
InChIKeyZBUSDOWBPQLNPV-UHFFFAOYSA-N
XLogP1.27
TPSA78.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(dimethoxyphosphorylmethyl)-4-pyrimidin-4-ylpyridazin-1-ium?
The IUPAC name of 1-(dimethoxyphosphorylmethyl)-4-pyrimidin-4-ylpyridazin-1-ium (CID 149473433) is 1-(dimethoxyphosphorylmethyl)-4-pyrimidin-4-ylpyridazin-1-ium.
What is the SMILES notation for 1-(dimethoxyphosphorylmethyl)-4-pyrimidin-4-ylpyridazin-1-ium?
The canonical SMILES for 1-(dimethoxyphosphorylmethyl)-4-pyrimidin-4-ylpyridazin-1-ium is COP(=O)(C[n+]1ccc(-c2ccncn2)cn1)OC.
What is the InChIKey of 1-(dimethoxyphosphorylmethyl)-4-pyrimidin-4-ylpyridazin-1-ium?
The InChIKey is ZBUSDOWBPQLNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3P/c1-17-19(16,18-2)9-15-6-4-10(7-14-15)11-3-5-12-8-13-11/h3-8H,9H2,1-2H3/q+1.
What are the key properties of 1-(dimethoxyphosphorylmethyl)-4-pyrimidin-4-ylpyridazin-1-ium?
1-(dimethoxyphosphorylmethyl)-4-pyrimidin-4-ylpyridazin-1-ium has a molecular weight of 281.23 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethoxyphosphorylmethyl)-4-pyrimidin-4-ylpyridazin-1-ium is sourced from PubChem (CID 149473433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).